Band decomposed charge density

Message

jlrch · #1 Post by **jlrch** » Mon Sep 06, 2010 7:22 pm

If I understand correctly, you specify in array IBAND the number of the bands whose charge density is to be printed. However, how do you select among spin up or spin down bands in spin-polarized calculations?

metosa · #2 Post by **metosa** » Mon Sep 06, 2010 8:12 pm

The resulting PARCHG* file contains charge density grid for spin_up_+_spin_down and spin_up_-_spin_down . You need to add these two and divide by 2 to get spin_up or subtract to get spin_down...

metosa · #3 Post by **metosa** » Mon Sep 06, 2010 8:12 pm

The resulting PARCHG* file contains charge density grid for spin_up_+_spin_down and spin_up_-_spin_down . You need to add these two and divide by 2 to get spin_up or subtract to get spin_down...

jlrch · #4 Post by **jlrch** » Tue Sep 07, 2010 12:02 am

Does it mean that the data written to the PARCHG file correspond to the sum of the charge density of the spin up band number n and the charge density of the spin down band number n and to their difference?

jlrch · #5 Post by **jlrch** » Tue Sep 07, 2010 1:11 am

Actually, the second part of the density written to the PARCHG file is the same as the first part so the substraction gives zero.

zoowe · #6 Post by **zoowe** » Thu Sep 09, 2010 6:00 pm

They are not. You should check your read statement